(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(1H-indazol-6-yl)pyrrolidine-2-carboxamide

C28H25FN8O3 — CID 118322554

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(1H-indazol-6-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3cn[nH]c3c2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C28H25FN8O3/c1-16(38)23-13-36(25-5-4-19(7-22(23)25)33-21-10-30-15-31-11-21)14-27(39)37-12-18(29)6-26(37)28(40)34-20-3-2-17-9-32-35-24(17)8-20/h2-5,7-11,13,15,18,26,33H,6,12,14H2,1H3,(H,32,35)(H,34,40)/t18-,26+/m1/s1
InChIKeyDRBXELYKTAATCH-DWXRJYCRSA-N
MW540.56 g/mol
LogP3.83
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(1H-indazol-6-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(1H-indazol-6-yl)pyrrolidine-2-carboxamide (PubChem CID 118322554) has the molecular formula C28H25FN8O3 and a molecular weight of 540.56 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(1H-indazol-6-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(1H-indazol-6-yl)pyrrolidine-2-carboxamide
PubChem CID118322554
Molecular FormulaC28H25FN8O3
Molecular Weight540.56 g/mol
Exact Mass540.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(1H-indazol-6-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3cn[nH]c3c2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C28H25FN8O3/c1-16(38)23-13-36(25-5-4-19(7-22(23)25)33-21-10-30-15-31-11-21)14-27(39)37-12-18(29)6-26(37)28(40)34-20-3-2-17-9-32-35-24(17)8-20/h2-5,7-11,13,15,18,26,33H,6,12,14H2,1H3,(H,32,35)(H,34,40)/t18-,26+/m1/s1
InChIKeyDRBXELYKTAATCH-DWXRJYCRSA-N
XLogP3.83
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(1H-indazol-6-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(1H-indazol-6-yl)pyrrolidine-2-carboxamide (CID 118322554) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(1H-indazol-6-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(1H-indazol-6-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(1H-indazol-6-yl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3cn[nH]c3c2)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(1H-indazol-6-yl)pyrrolidine-2-carboxamide?
The InChIKey is DRBXELYKTAATCH-DWXRJYCRSA-N. The full InChI is InChI=1S/C28H25FN8O3/c1-16(38)23-13-36(25-5-4-19(7-22(23)25)33-21-10-30-15-31-11-21)14-27(39)37-12-18(29)6-26(37)28(40)34-20-3-2-17-9-32-35-24(17)8-20/h2-5,7-11,13,15,18,26,33H,6,12,14H2,1H3,(H,32,35)(H,34,40)/t18-,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(1H-indazol-6-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(1H-indazol-6-yl)pyrrolidine-2-carboxamide has a molecular weight of 540.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(1H-indazol-6-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118322554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).